2-({[(3R,4R)-4-(hydroxymethyl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 703669
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C)C(C)C)ncn2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C18H28N6O3/c1-12(2)16-6-15(21-18-19-11-20-24(16)18)17(27)23-8-13(14(9-23)10-26)7-22(3)4-5-25/h6,11-14,25-26H,4-5,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: PATUWOIUOBVEJH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8519592
• LogD (pH = 7.4): -2.2572834
• Log P: -0.65240425
• 摩尔折射率: 114.4131 cm^3
• 极化性: 38.48079 Å^3
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.15
• LOG S: -1.42
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 7